CID 2829024

7,16-bis-(toluene-4-sulfonyl)-1,4,10,13-tetraoxa-7,16-diaza-cyclooctadecane

Structural Information

Molecular Formula
C26H38N2O8S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCOCCOCCN(CCOCCOCC2)S(=O)(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C26H38N2O8S2/c1-23-3-7-25(8-4-23)37(29,30)27-11-15-33-19-21-35-17-13-28(14-18-36-22-20-34-16-12-27)38(31,32)26-9-5-24(2)6-10-26/h3-10H,11-22H2,1-2H3
InChIKey
STPBMUYYGGLOOD-UHFFFAOYSA-N
Compound name
7,16-bis-(4-methylphenyl)sulfonyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

570.207 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.21428 219.5
[M+Na]+ 593.19622 221.3
[M-H]- 569.19972 226.3
[M+NH4]+ 588.24082 212.4
[M+K]+ 609.17016 223.1
[M+H-H2O]+ 553.20426 215.7
[M+HCOO]- 615.20520 217.4
[M+CH3COO]- 629.22085 234.9
[M+Na-2H]- 591.18167 220.7
[M]+ 570.20645 215.0
[M]- 570.20755 215.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe